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K4Zn3Ga5Au12

High-Entropy Materials HEA

MP-ID: mp-3291166 · Space group: P1 (#1)

Basic Information

Formula
K4Zn3Ga5Au12
MP-ID
mp-3291166
Elements
4
Sites
24
Density
9.7873
g/cm³
Volume
519.99
ų
Cell a
5.5653
Å
Cell b
6.9758
Å
Cell c
13.3943
Å
α Angle
89.86
°
β Angle
89.71
°
γ Angle
89.93
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.22 6.6970 100.0 (0,0,2)
14.30 6.1931 92.4 (0,1,1)
14.33 6.1808 94.1 (0,1,-1)
20.40 4.3529 22.9 (1,1,0)
20.43 4.3479 23.5 (1,-1,0)
20.70 4.2911 34.8 (1,0,2)
20.81 4.2695 35.8 (1,0,-2)
21.43 4.1465 4.1 (1,1,1)
21.47 4.1385 5.7 (1,-1,1)
21.50 4.1331 4.4 (1,1,-1)
21.50 4.1324 5.2 (1,-1,-1)
23.63 3.7646 13.7 (0,1,3)
23.69 3.7563 14.8 (0,1,-3)
25.54 3.4879 2.9 (0,2,0)
26.39 3.3773 20.2 (0,2,1)
26.42 3.3733 19.7 (0,2,-1)
26.62 3.3485 49.3 (0,0,4)
28.56 3.1254 7.2 (1,1,3)
28.62 3.1188 8.7 (1,-1,3)
28.70 3.1110 8.4 (1,-1,-3)
28.72 3.1082 7.5 (1,1,-3)
28.83 3.0966 15.5 (0,2,2)
28.89 3.0904 16.3 (0,2,-2)
30.94 2.8904 35.2 (1,2,1)
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Energy Properties

Formation Energy/atom
-0.36990
eV/atom
Energy/atom
-30.16316
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.1632
eV/atom
Volume/atom
21.67
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2319
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2422
J/mol·K
Ω Parameter
0.5607
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.550%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6329
smaller = more stable mixing
VEC
7.792
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.971
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8886
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291166
Reference Citation

The crystal structure and related material properties of K4Zn3Ga5Au12 were obtained from the Materials Project database (MP-ID: mp-3291166, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_K4Zn3Ga5Au12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56530657
_cell_length_b   6.97580204
_cell_length_c   13.39424841
_cell_angle_alpha   89.86039045
_cell_angle_beta   89.70603458
_cell_angle_gamma   89.93129681
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K4Zn3Ga5Au12
_chemical_formula_sum   'K4 Zn3 Ga5 Au12'
_cell_volume   519.98914608
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.25208497  0.11162951  0.08102398  1.0
  K  K1  1  0.24901235  0.38823657  0.57940837  1.0
  K  K2  1  0.74737384  0.88781593  0.92043920  1.0
  K  K3  1  0.75001146  0.61186341  0.41974187  1.0
  Zn  Zn4  1  0.00150871  0.89188218  0.65319182  1.0
  Zn  Zn5  1  0.50174702  0.61233908  0.15280931  1.0
  Zn  Zn6  1  0.50521644  0.11285172  0.34645215  1.0
  Ga  Ga7  1  0.99609106  0.38284514  0.84654068  1.0
  Ga  Ga8  1  0.00708724  0.11140776  0.34733815  1.0
  Ga  Ga9  1  0.49165263  0.39039660  0.84794985  1.0
  Ga  Ga10  1  0.50196330  0.88599346  0.65310592  1.0
  Ga  Ga11  1  0.99482897  0.61354512  0.15220529  1.0
  Au  Au12  1  0.24960181  0.09560001  0.79133151  1.0
  Au  Au13  1  0.24983227  0.40507923  0.29116243  1.0
  Au  Au14  1  0.75324786  0.90517140  0.20976484  1.0
  Au  Au15  1  0.74807469  0.59650897  0.70981465  1.0
  Au  Au16  1  0.24177030  0.69134548  0.78893540  1.0
  Au  Au17  1  0.25085456  0.80619716  0.28984057  1.0
  Au  Au18  1  0.75414839  0.30773143  0.20998321  1.0
  Au  Au19  1  0.73995167  0.19271256  0.70962798  1.0
  Au  Au20  1  0.24298413  0.57750794  0.99396394  1.0
  Au  Au21  1  0.26477611  0.92084204  0.49245024  1.0
  Au  Au22  1  0.74298338  0.42167061  0.00564258  1.0
  Au  Au23  1  0.76319684  0.07882670  0.50727705  1.0
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